Information card for entry 1517312

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: O=C1N(N=C([C@]1(C(=O)Oc1ccccc1)C)C)C
• Title of publication: Catalyst selective and regiodivergent O- to C- or N-carboxyl transfer of pyrazolyl carbonates: synthetic and computational studies
• Authors of publication: Gould, Eoin; Walden, Daniel M.; Kasten, Kevin; Johnston, Ryne C.; Wu, Jiufeng; Slawin, Alexandra M. Z.; Mustard, Thomas J. L.; Johnston, Brittany; Davies, Tony; Ha-Yeon Cheong, Paul; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3651
• a: 6.2771 ± 0.001 Å
• b: 11.7706 ± 0.0018 Å
• c: 8.7028 ± 0.0013 Å
• α: 90°
• β: 97.826 ± 0.005°
• γ: 90°
• Cell volume: 637.02 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1516813
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No